1-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-propyltriazol-4-yl)urea

C17H23FN6O — CID 125174556

IUPAC1-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-propyltriazol-4-yl)urea
SMILESCCCn1cc(NC(=O)NC[C@@H]2CCN(c3ccccc3F)C2)nn1
InChIInChI=1S/C17H23FN6O/c1-2-8-24-12-16(21-22-24)20-17(25)19-10-13-7-9-23(11-13)15-6-4-3-5-14(15)18/h3-6,12-13H,2,7-11H2,1H3,(H2,19,20,25)/t13-/m0/s1
InChIKeyFFWGWACJJHYFET-ZDUSSCGKSA-N
MW346.41 g/mol
LogP2.48
Rot. Bonds6

About 1-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-propyltriazol-4-yl)urea

1-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-propyltriazol-4-yl)urea (PubChem CID 125174556) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-propyltriazol-4-yl)urea.

Molecular Properties

Compound Name1-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-propyltriazol-4-yl)urea
PubChem CID125174556
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name1-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-propyltriazol-4-yl)urea
SMILESCCCn1cc(NC(=O)NC[C@@H]2CCN(c3ccccc3F)C2)nn1
InChIInChI=1S/C17H23FN6O/c1-2-8-24-12-16(21-22-24)20-17(25)19-10-13-7-9-23(11-13)15-6-4-3-5-14(15)18/h3-6,12-13H,2,7-11H2,1H3,(H2,19,20,25)/t13-/m0/s1
InChIKeyFFWGWACJJHYFET-ZDUSSCGKSA-N
XLogP2.48
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-propyltriazol-4-yl)urea?
The IUPAC name of 1-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-propyltriazol-4-yl)urea (CID 125174556) is 1-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-propyltriazol-4-yl)urea.
What is the SMILES notation for 1-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-propyltriazol-4-yl)urea?
The canonical SMILES for 1-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-propyltriazol-4-yl)urea is CCCn1cc(NC(=O)NC[C@@H]2CCN(c3ccccc3F)C2)nn1.
What is the InChIKey of 1-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-propyltriazol-4-yl)urea?
The InChIKey is FFWGWACJJHYFET-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-2-8-24-12-16(21-22-24)20-17(25)19-10-13-7-9-23(11-13)15-6-4-3-5-14(15)18/h3-6,12-13H,2,7-11H2,1H3,(H2,19,20,25)/t13-/m0/s1.
What are the key properties of 1-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-propyltriazol-4-yl)urea?
1-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-propyltriazol-4-yl)urea has a molecular weight of 346.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(1-propyltriazol-4-yl)urea is sourced from PubChem (CID 125174556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).